Compound information
- Natural Products
- ZC770166
- Molecular Formula
- C11H9F3O3
- Molecular Weight
- 246.050378808 g/mol
- Structure
-
- IUPAC Name
- 4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione
- InChI
- InChI=1S/C11H9F3O3/c1-17-8-4-2-7(3-5-8)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
- InChI Key
- NNEIYSHJFCLFES-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
- Source
- ZINC000100034341
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.024 |
| LogS | -3.551 | LogD | 2.022 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.003 |
| HIA | 0.977 | F20 % | 0.985 |
| F30 % | 0.929 | Caco-2 | -4.507 |
| MDCK | -4.699 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.964 | PPB | 23.132 |
| VD | 2.118 | Fu | 0.856 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.447 |
| CYP2A6 substrate | 0.699 | CYP2B6 substrate | 0.693 |
| CYP2C19 inhibitor | 0.702 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.674 | CYP2C9 inhibitor | 0.317 |
| CYP2C9 substrate | 0.977 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.366 | CYP2E1 substrate | 0.45 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.147 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.859 | CL | 10.724 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.951 |
| Mutagenicity | 0.08 | Rat Oral Acute Toxicity | 0.557 |
| FDAMDD | 0.645 | Skin Sensitization | 0.904 |
| Carcinogenicity | 0.654 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.93 | Respiratory Toxicity | 0.988 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.429 | IGC50 | 4.0 |
| LC50FM | 4.982 | LC50DM | 5.626 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.378 | NR-AR-LBD | 0.396 |
| NR-AhR | 0.332 | NR-Aromatase | 0.049 |
| NR-ER | 0.808 | NR-ER-LBD | 0.599 |
| NR-PPAR-gamma | 0.692 | SR-ARE | 0.205 |
| SR-ATAD5 | 0.678 | SR-HSE | 0.129 |
| SR-MMP | 0.869 | SR-p53 | 0.548 |
Similar covalent drugs
No similar covalent drugs found for this compound.